1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine

C12H24N4O2S — CID 104884209

IUPAC1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESNN/C(=N\CC1CCS(=O)(=O)C1)NC1CCCCC1
InChIInChI=1S/C12H24N4O2S/c13-16-12(15-11-4-2-1-3-5-11)14-8-10-6-7-19(17,18)9-10/h10-11H,1-9,13H2,(H2,14,15,16)
InChIKeyPKBRDVSZGZUZHE-UHFFFAOYSA-N
MW288.42 g/mol
LogP0.16
Rot. Bonds3

About 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine

1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 104884209) has the molecular formula C12H24N4O2S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID104884209
Molecular FormulaC12H24N4O2S
Molecular Weight288.42 g/mol
Exact Mass288.16
IUPAC Name1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESNN/C(=N\CC1CCS(=O)(=O)C1)NC1CCCCC1
InChIInChI=1S/C12H24N4O2S/c13-16-12(15-11-4-2-1-3-5-11)14-8-10-6-7-19(17,18)9-10/h10-11H,1-9,13H2,(H2,14,15,16)
InChIKeyPKBRDVSZGZUZHE-UHFFFAOYSA-N
XLogP0.16
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 104884209) is 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is NN/C(=N\CC1CCS(=O)(=O)C1)NC1CCCCC1.
What is the InChIKey of 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is PKBRDVSZGZUZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2S/c13-16-12(15-11-4-2-1-3-5-11)14-8-10-6-7-19(17,18)9-10/h10-11H,1-9,13H2,(H2,14,15,16).
What are the key properties of 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 288.42 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 104884209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).